GENERAL INFO

Title: benchmark_2013-DSD-PBEP86_def2-TZVP_irc_point_84
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327641
Program: Orca 5.0.3 - RELEASE
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Single point
Method: DFT ( DSD-PBEP86/2013 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C14 1.500001
C1 H2 1.094831
C1 H19 1.095973
C1 C3 1.565182
C3 C5 1.519462
C3 H16 1.094786
C3 H4 1.093165
C5 H21 1.091513
C5 C6 1.356796
C6 C7 1.492865
C6 H15 1.090747
C7 C10 1.563813
C7 H8 1.095080
C7 H9 1.094742
C10 H12 1.093720
C10 H11 1.096470
C10 C13 1.568588
C13 H17 1.093337
C13 H20 1.107593
C13 C14 1.464335
C14 H18 1.094370

Total SCF energy

Value Units
Total Energy -311.16258705 Eh
Nuclear Repulsion 381.46619396 Eh
Electronic Energy -692.62878100 Eh
One Electron Energy -1163.31458259 Eh
Two Electron Energy 470.68580159 Eh
Potential Energy -621.15992427 Eh
Kinetic Energy 309.99733722 Eh
Virial Ratio 2.00375890
MP2 Energy -311.84374779 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.52363 -0.99939 -0.47576
y 1.90836 -0.97254 0.93582
z 0.14980 -0.32342 -0.17362
μ [Debye] 2.70466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -311.16258705 Eh
Final Single Point Energy -311.84374779
Nuclear Repulsion 381.46619396 Eh
MP2 Energy -311.84374779 Eh

Report data Creative Commons License
This HTML file Creative Commons License